| SpectraBase Compound ID | 6XfxrQEfp0C |
|---|---|
| InChI | InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1 |
| InChIKey | XWEFVEFGSLLUFG-LKAUHASFSA-N |
| Mol Weight | 870.8 g/mol |
| Molecular Formula | C39H50O22 |
| Exact Mass | 870.279373 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HeVbcKrF3wH |
|---|---|
| Name | PEDUNCULOSIMOSIDE_A;5'-(3-METHYL-2-BUTEN-1-YL)-OPHIOGLONOL_7-O-BETA-D-GLUCOPYRANOSYL-(1->2)-BETA-D-GLUCOPYRANOSYL-4' |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H50O22 |
| InChI | InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1 |
| InChIKey | XWEFVEFGSLLUFG-LKAUHASFSA-N |
| Literature Reference Author | C.X.WAN,P.H.ZHANG,J.G.LUO,L.Y.KONG |
| Literature Reference Citation | J.NAT.PROD.,74,683(2011) |
| Literature Reference DOI | 10.1021/np100745z |
| Molecular Weight | 870.813 g/mol |
| Sample ID | 37255 |
| Solvent | DMSO-D6 |